9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

C257H144N30 — CID 159282391

About 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 159282391) has the molecular formula C257H144N30 and a molecular weight of 3652.19 g/mol. Its IUPAC name is 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 159282391
• Molecular Formula: C257H144N30
• Molecular Weight: 3652.19 g/mol
• Exact Mass: 3649.22
• IUPAC Name: 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: Cc1nc(-n2c3ccccc3c3c4c5ccc6ccccc6c5n5c6ccccc6c(cc32)c45)nc2ncccc12.[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3c4c5ccc6ccccc6c5n5c6ccccc6c(cc32)c45)nc2ncccc12.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)cc3)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccccc7c(cc43)c56)cc2)cc1
• InChI: InChI=1S/C54H32N4.C48H28N4.C42H22N6.C41H23N5.C36H18N6.C36H21N5/c1-2-12-33(13-3-1)34-22-24-36(25-23-34)51-52(56-45-19-9-8-18-44(45)55-51)37-26-29-38(30-27-37)57-47-21-11-7-17-41(47)49-48(57)32-43-40-16-6-10-20-46(40)58-53-39-15-5-4-14-35(39)28-31-42(53)50(49)54(43)58;1-2-13-30(14-3-1)45-46(50-39-19-9-8-18-38(39)49-45)31-22-25-32(26-23-31)51-41-21-11-7-17-35(41)43-42(51)28-37-34-16-6-10-20-40(34)52-47-33-15-5-4-12-29(33)24-27-36(47)44(43)48(37)52;1-43-26-19-16-25(17-20-26)38-31-13-8-22-44-41(31)46-42(45-38)47-34-15-7-5-12-29(34)36-35(47)23-32-28-11-4-6-14-33(28)48-39-27-10-3-2-9-24(27)18-21-30(39)37(36)40(32)48;1-2-12-25(13-3-1)37-30-17-10-22-42-40(30)44-41(43-37)45-33-19-9-7-16-28(33)35-34(45)23-31-27-15-6-8-18-32(27)46-38-26-14-5-4-11-24(26)20-21-29(38)36(35)39(31)46;1-37-34-25-13-8-18-38-35(25)40-36(39-34)41-28-15-7-5-12-23(28)30-29(41)19-26-22-11-4-6-14-27(22)42-32-21-10-3-2-9-20(21)16-17-24(32)31(30)33(26)42;1-20-22-13-8-18-37-35(22)39-36(38-20)40-29-15-7-5-12-25(29)31-30(40)19-27-24-11-4-6-14-28(24)41-33-23-10-3-2-9-21(23)16-17-26(33)32(31)34(27)41/h1-32H;1-28H;2-23H;1-23H;2-19H;2-19H,1H3
• InChIKey: KZBVQWMPWFDQIK-UHFFFAOYSA-N
• XLogP: 64.84
• TPSA: 271.00 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 287
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3652.19
LogP ≤ 5	64.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 159282391) is 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is Cc1nc(-n2c3ccccc3c3c4c5ccc6ccccc6c5n5c6ccccc6c(cc32)c45)nc2ncccc12.[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3c4c5ccc6ccccc6c5n5c6ccccc6c(cc32)c45)nc2ncccc12.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)cc3)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccccc7c(cc43)c56)cc2)cc1.

What is the InChIKey of 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The InChIKey is KZBVQWMPWFDQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4.C48H28N4.C42H22N6.C41H23N5.C36H18N6.C36H21N5/c1-2-12-33(13-3-1)34-22-24-36(25-23-34)51-52(56-45-19-9-8-18-44(45)55-51)37-26-29-38(30-27-37)57-47-21-11-7-17-41(47)49-48(57)32-43-40-16-6-10-20-46(40)58-53-39-15-5-4-14-35(39)28-31-42(53)50(49)54(43)58;1-2-13-30(14-3-1)45-46(50-39-19-9-8-18-38(39)49-45)31-22-25-32(26-23-31)51-41-21-11-7-17-35(41)43-42(51)28-37-34-16-6-10-20-40(34)52-47-33-15-5-4-12-29(33)24-27-36(47)44(43)48(37)52;1-43-26-19-16-25(17-20-26)38-31-13-8-22-44-41(31)46-42(45-38)47-34-15-7-5-12-29(34)36-35(47)23-32-28-11-4-6-14-33(28)48-39-27-10-3-2-9-24(27)18-21-30(39)37(36)40(32)48;1-2-12-25(13-3-1)37-30-17-10-22-42-40(30)44-41(43-37)45-33-19-9-7-16-28(33)35-34(45)23-31-27-15-6-8-18-32(27)46-38-26-14-5-4-11-24(26)20-21-29(38)36(35)39(31)46;1-37-34-25-13-8-18-38-35(25)40-36(39-34)41-28-15-7-5-12-23(28)30-29(41)19-26-22-11-4-6-14-27(22)42-32-21-10-3-2-9-20(21)16-17-24(32)31(30)33(26)42;1-20-22-13-8-18-37-35(22)39-36(38-20)40-29-15-7-5-12-25(29)31-30(40)19-27-24-11-4-6-14-28(24)41-33-23-10-3-2-9-21(23)16-17-26(33)32(31)34(27)41/h1-32H;1-28H;2-23H;1-23H;2-19H;2-19H,1H3.

What are the key properties of 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 3652.19 g/mol, XLogP of 64.84, 13 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 159282391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).